Importance sampling in rigid body diffusion Monte Carlo

DOI10.1016/S0010-4655(02)00145-5MaRDI QIDQ1605137zbMATH OpenOpenAlexFDO

Authors Alexandra Viel, Mehul V. Patel, Niyaz, K. Birgitta Whaley

Publication date 11 July 2002

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/physics/0109004

zbMATH Keywords

algorithmmolecular van der Waals clustersrigid body diffusion Monte Carloshort-time expansion

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to statistical mechanics (82-04) Molecular physics (81V55) Interacting particle systems in time-dependent statistical mechanics (82C22)

Abstract: We present an algorithm for rigid body diffusion Monte Carlo with importance sampling, which is based on a rigorous short-time expansion of the Green's function for rotational motion in three dimensions. We show that this short-time approximation provides correct sampling of the angular degrees of freedom, and provides a general way to incorporate importance sampling for all degrees of freedom. The full importance sampling algorithm significantly improves both calculational efficiency and accuracy of ground state properties, and allows rotational and bending excitations in molecular van der Waals clusters to be studied directly.

Recommendations

• Quadratic accuracy diffusion Monte Carlo
• Improved diffusion Monte Carlo
• Dynamically Weighted Importance Sampling in Monte Carlo Computation
• Monte Carlo sampling in diffusive dynamical systems
• Particle diffusion Monte Carlo (PDMC)

Cites work

• scientific article; zbMATH DE number 3773010 (Why is no real title available?)
• scientific article; zbMATH DE number 3207256 (Why is no real title available?)
• Isotropic Rotational Brownian Motion
• Solution of the Schrödinger equation by a spectral method
• Theory of the Rotational Brownian Motion of a Free Rigid Body

Cited in

(3)

• Importance sampling for metastable and multiscale dynamical systems
• A Monte Carlo error estimator for the expansion of rigid-rotor potential energy surfaces
• STRUCTURE AND SPECTROSCOPY OF DOPED HELIUM CLUSTERS USING QUANTUM MONTE CARLO TECHNIQUES

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